Information card for entry 2205132

Structure parameters

• Chemical name: 2C-Methyl-D-arabinono-1,4-lactone
• Formula: C6 H12 O6
• Calculated formula: C6 H12 O6
• SMILES: [C@]1([C@@H]([C@H](OC1=O)CO)O)(O)C.O
• Title of publication: 2<i>C</i>-Methyl-<small>D</small>-arabinono-1,4-lactone monohydrate
• Authors of publication: Punzo, Francesco; Watkin, David J.; Jenkinson, Sarah F.; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o326 - o327
• a: 8.1624 ± 0.0003 Å
• b: 8.5569 ± 0.0003 Å
• c: 11.6 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 810.2 ± 0.05 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for all reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes